2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C27H30ClF3N8O3 — CID 162378207

IUPAC2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO
InChIInChI=1S/C27H30ClF3N8O3/c1-15(2)36-14-21(27(29,30)31)33-25(36)18-6-5-17(11-20(18)42-10-9-40)13-37-22(41)7-8-38-26(37)34-24(35-38)23-19(28)12-32-39(23)16(3)4/h5-6,11-12,14-16,40H,7-10,13H2,1-4H3
InChIKeyZMLFBRMYXXVAHZ-UHFFFAOYSA-N
MW607.04 g/mol
LogP5.15
Rot. Bonds9

About 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378207) has the molecular formula C27H30ClF3N8O3 and a molecular weight of 607.04 g/mol. Its IUPAC name is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID162378207
Molecular FormulaC27H30ClF3N8O3
Molecular Weight607.04 g/mol
Exact Mass606.21
IUPAC Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO
InChIInChI=1S/C27H30ClF3N8O3/c1-15(2)36-14-21(27(29,30)31)33-25(36)18-6-5-17(11-20(18)42-10-9-40)13-37-22(41)7-8-38-26(37)34-24(35-38)23-19(28)12-32-39(23)16(3)4/h5-6,11-12,14-16,40H,7-10,13H2,1-4H3
InChIKeyZMLFBRMYXXVAHZ-UHFFFAOYSA-N
XLogP5.15
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378207) is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO.
What is the InChIKey of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZMLFBRMYXXVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N8O3/c1-15(2)36-14-21(27(29,30)31)33-25(36)18-6-5-17(11-20(18)42-10-9-40)13-37-22(41)7-8-38-26(37)34-24(35-38)23-19(28)12-32-39(23)16(3)4/h5-6,11-12,14-16,40H,7-10,13H2,1-4H3.
What are the key properties of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 607.04 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-hydroxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).